tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

C24H28N4O5 — CID 11270921

IUPACtert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12
InChIInChI=1S/C24H28N4O5/c1-24(2,3)33-23(32)18-9-6-14-27-19(29)11-10-17(22(31)28(18)27)26-21(30)20-16-8-5-4-7-15(16)12-13-25-20/h4-5,7-8,12-13,17-18H,6,9-11,14H2,1-3H3,(H,26,30)
InChIKeyPQCNNGNWPHIQIW-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.20
Rot. Bonds3

About tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (PubChem CID 11270921) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
PubChem CID11270921
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Nametert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12
InChIInChI=1S/C24H28N4O5/c1-24(2,3)33-23(32)18-9-6-14-27-19(29)11-10-17(22(31)28(18)27)26-21(30)20-16-8-5-4-7-15(16)12-13-25-20/h4-5,7-8,12-13,17-18H,6,9-11,14H2,1-3H3,(H,26,30)
InChIKeyPQCNNGNWPHIQIW-UHFFFAOYSA-N
XLogP2.20
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4R,7R)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 57036772
tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 59457043
tert-butyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 13341508
7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 19592030
tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 70393484
tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 14300224
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide
CID 58982543
2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 163631460
[3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate
CID 142642703
tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate
CID 18465693
N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide
CID 22955328
N-tert-butylisoquinoline-1-carboxamide
CID 62046176

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The IUPAC name of tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (CID 11270921) is tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The canonical SMILES for tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is CC(C)(C)OC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12.
What is the InChIKey of tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The InChIKey is PQCNNGNWPHIQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-24(2,3)33-23(32)18-9-6-14-27-19(29)11-10-17(22(31)28(18)27)26-21(30)20-16-8-5-4-7-15(16)12-13-25-20/h4-5,7-8,12-13,17-18H,6,9-11,14H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is sourced from PubChem (CID 11270921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).